diff options
Diffstat (limited to 'test/data/LOAEL_log_mg_corrected_smiles.csv')
| -rw-r--r-- | test/data/LOAEL_log_mg_corrected_smiles.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/test/data/LOAEL_log_mg_corrected_smiles.csv b/test/data/LOAEL_log_mg_corrected_smiles.csv new file mode 100644 index 0000000..e7dde1f --- /dev/null +++ b/test/data/LOAEL_log_mg_corrected_smiles.csv @@ -0,0 +1,568 @@ +SMILES,LOAEL_log_mg_kg_bw_day +'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',3.57275546515422 +'O1C(=O)C(O)=C(O)C1C(O)CO',3.48444220764241 +'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.69897000433602 +'c(cccc1)(c1)C(C)C',2.66464197555613 +'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.77815125038364 +'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',3.64689362416774 +'O=C(OC(OC(OC1C)C)C1)C',2.09691001300806 +'Oc(c(ccc1)C)c1C',0.778151250383644 +'Oc(ccc(c1C)C)c1',1.14612803567824 +'O=C(OCC)C=C',2.39445168082622 +'c(cccc1)(c1)CC',2.61066016308988 +'OCCO',2.39794000867204 +'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',3.39794000867204 +'O=C',1.91381385238372 +'O=C(O)C=CC(=O)O',3.03382569395331 +'OCC(O)CO',3.83777776955373 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